1-(4-chlorophenyl)-3-cyclopropyl-5-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1H-1,2,4-triazole

• ChemBase ID: 618946
• Molecular Formular: C18H20ClN5
• Molecular Mass: 341.8379
• Monoisotopic Mass: 341.14072335
• SMILES: n1n(c(nc1C1CC1)CCCn1c(ncc1)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1nc(nc1CCCn1ccnc1C)C1CC1
• InChI: InChI=1S/C18H20ClN5/c1-13-20-10-12-23(13)11-2-3-17-21-18(14-4-5-14)22-24(17)16-8-6-15(19)7-9-16/h6-10,12,14H,2-5,11H2,1H3
• InChIKey: OTCDFRSPPWPCMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-cyclopropyl-5-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-cyclopropyl-5-[3-(2-methylimidazol-1-yl)propyl]-1,2,4-triazole
• Synonyms: 1-(4-chlorophenyl)-3-cyclopropyl-5-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.658896
• LogD (pH = 7.4): 3.5094008
• Log P: 3.761088
• Molar Refractivity: 96.1084 cm^3
• Polarizability: 36.628796 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.5
• LOG S: -4.68
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 6